Molecular Dynamics Simulation of Electrolyte Solutions in Ambient and Supercritical Water. 1. Ion Solvation

Perla B. Balbuena; Keith P. Johnston; Peter J. Rossky

doi:10.1021/jp952194o

Molecular Dynamics Simulation of Electrolyte Solutions in Ambient and Supercritical Water. 1. Ion Solvation

The Journal of Physical Chemistry ◽

10.1021/jp952194o ◽

1996 ◽

Vol 100 (7) ◽

pp. 2706-2715 ◽

Cited By ~ 116

Author(s):

Perla B. Balbuena ◽

Keith P. Johnston ◽

Peter J. Rossky

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Supercritical Water ◽

Electrolyte Solutions ◽

Dynamics Simulation ◽

Ion Solvation

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Molecular Dynamics Simulation of Electrolyte Solutions in Ambient and Supercritical Water. 2. Relative Acidity of HCl

The Journal of Physical Chemistry ◽

10.1021/jp952195g ◽

1996 ◽

Vol 100 (7) ◽

pp. 2716-2722 ◽

Cited By ~ 20

Author(s):

Perla B. Balbuena ◽

Keith P. Johnston ◽

Peter J. Rossky

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Supercritical Water ◽

Electrolyte Solutions ◽

Dynamics Simulation ◽

Relative Acidity

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H2 and CO production through coking wastewater in supercritical water condition: ReaxFF reactive molecular dynamics simulation

International Journal of Hydrogen Energy ◽

10.1016/j.ijhydene.2017.03.164 ◽

2017 ◽

Vol 42 (15) ◽

pp. 9667-9678 ◽

Cited By ~ 17

Author(s):

Dandan Jiang ◽

Yan Wang ◽

Ming Zhang ◽

Jinli Zhang ◽

Wei Li ◽

...

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Supercritical Water ◽

Dynamics Simulation ◽

Coking Wastewater ◽

Water Condition ◽

Reactive Molecular Dynamics

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Solvation shell dynamics of supercritical water–cyclohexane mixtures in relation to the translational and rotational dynamics as studied by molecular dynamics simulation

AIP Advances ◽

10.1063/5.0057093 ◽

2021 ◽

Vol 11 (7) ◽

pp. 075219

Author(s):

Ken Yoshida ◽

Haruka Yoshioka

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Supercritical Water ◽

Solvation Shell ◽

Rotational Dynamics ◽

Dynamics Simulation ◽

Shell Dynamics

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Molecular dynamics simulation on ion-pair association of NaCl from ambient to supercritical water

Fluid Phase Equilibria ◽

10.1016/j.fluid.2010.05.012 ◽

2010 ◽

Vol 297 (2) ◽

pp. 227-235 ◽

Cited By ~ 26

Author(s):

Kazuko Yui ◽

Masaki Sakuma ◽

Toshitaka Funazukuri

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Supercritical Water ◽

Ion Pair ◽

Dynamics Simulation

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Molecular dynamics simulation study of hydration of uranyl nitrate in supercritical water: Dissecting the effect of uranyl ion concentration from solvent density

Chemical Physics ◽

10.1016/j.chemphys.2017.09.001 ◽

2017 ◽

Vol 495 ◽

pp. 48-58 ◽

Cited By ~ 2

Author(s):

Manish Chopra ◽

Niharendu Choudhury

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Supercritical Water ◽

Simulation Study ◽

Uranyl Nitrate ◽

Uranyl Ion ◽

Ion Concentration ◽

Dynamics Simulation ◽

Solvent Density

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Investigation of hydrogen diffusion in supercritical water: A molecular dynamics simulation study

International Journal of Heat and Mass Transfer ◽

10.1016/j.ijheatmasstransfer.2018.12.164 ◽

2019 ◽

Vol 133 ◽

pp. 718-728 ◽

Cited By ~ 35

Author(s):

Xiao Zhao ◽

Hui Jin

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Supercritical Water ◽

Simulation Study ◽

Hydrogen Diffusion ◽

Dynamics Simulation

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Correlation for self-diffusion coefficients of H2, CH4, CO, O2 and CO2 in supercritical water from molecular dynamics simulation

Applied Thermal Engineering ◽

10.1016/j.applthermaleng.2020.114941 ◽

2020 ◽

Vol 171 ◽

pp. 114941 ◽

Cited By ~ 5

Author(s):

Xiao Zhao ◽

Hui Jin

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Supercritical Water ◽

Diffusion Coefficients ◽

Dynamics Simulation ◽

Self Diffusion

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Phase behavior and physico-chemical properties of aqueous electrolyte solutions near the critical point via molecular dynamics simulation with gravity perturbation

Fluid Phase Equilibria ◽

10.1016/s0378-3812(01)00777-4 ◽

2002 ◽

Vol 194-197 ◽

pp. 271-280 ◽

Cited By ~ 5

Author(s):

Tetsuo Honma ◽

Shunsuke Kuzuhara ◽

Chee Chin Liew ◽

Hiroshi Inomata

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Phase Behavior ◽

Critical Point ◽

Aqueous Electrolyte ◽

Chemical Properties ◽

Electrolyte Solutions ◽

Dynamics Simulation ◽

Physico Chemical ◽

Gravity Perturbation

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A molecular dynamics simulation study on solubility behaviors of polycyclic aromatic hydrocarbons in supercritical water/hydrogen environment

International Journal of Hydrogen Energy ◽

10.1016/j.ijhydene.2020.05.084 ◽

2021 ◽

Vol 46 (3) ◽

pp. 2899-2904 ◽

Cited By ~ 1

Author(s):

Weijing Ding ◽

Jinwen Shi ◽

Wenwen Wei ◽

Changqing Cao ◽

Hui Jin

Keyword(s):

Molecular Dynamics ◽

Polycyclic Aromatic Hydrocarbons ◽

Molecular Dynamics Simulation ◽

Supercritical Water ◽

Simulation Study ◽

Aromatic Hydrocarbons ◽

Dynamics Simulation ◽

Hydrogen Environment ◽

Polycyclic Aromatic ◽

Water Hydrogen

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Density dependence of the entropy and the solvation shell structure in supercritical water via molecular dynamics simulation

The Journal of Chemical Physics ◽

10.1063/1.4720575 ◽

2012 ◽

Vol 136 (21) ◽

pp. 214501 ◽

Cited By ~ 9

Author(s):

Haibo Ma

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Density Dependence ◽

Supercritical Water ◽

Shell Structure ◽

Solvation Shell ◽

Dynamics Simulation

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